Hello, I am trying to do BS calculation in Gd2 system but i got this error all the time. i have tried &SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 1000
CHOLESKY INVERSE
ADDED_MOS 50
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD PULAY_MIXING
PULAY_ALPHA 0.4
NPULAY 8
&END MIXING
&END SCF
and &SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
MAX_SCF 1000
CHOLESKY INVERSE
LEVEL_SHIFT 0.2
ADDED_MOS 50
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 500
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF. But I got the same error. Can anyone please suggest me some scf convergence tips.
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
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* ___ *
* / \ *
* [ABORT] *
* \___/ KS energy is an abnormal value (NaN/Inf). *
* | *
* O/| *
* /| | *
* / \ qs_ks_methods.F:889 *
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